1-(hydroxymethoxy)propan-2-one

C4H8O3 — CID 54006120

IUPAC1-(hydroxymethoxy)propan-2-one
SMILESCC(=O)COCO
InChIInChI=1S/C4H8O3/c1-4(6)2-7-3-5/h5H,2-3H2,1H3
InChIKeyKOZNLPPGJPORBC-UHFFFAOYSA-N
MW104.11 g/mol
LogP-0.46
Rot. Bonds3

About 1-(hydroxymethoxy)propan-2-one

1-(hydroxymethoxy)propan-2-one (PubChem CID 54006120) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is 1-(hydroxymethoxy)propan-2-one.

Molecular Properties

Compound Name1-(hydroxymethoxy)propan-2-one
PubChem CID54006120
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Name1-(hydroxymethoxy)propan-2-one
SMILESCC(=O)COCO
InChIInChI=1S/C4H8O3/c1-4(6)2-7-3-5/h5H,2-3H2,1H3
InChIKeyKOZNLPPGJPORBC-UHFFFAOYSA-N
XLogP-0.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethoxy)propan-2-one?
The IUPAC name of 1-(hydroxymethoxy)propan-2-one (CID 54006120) is 1-(hydroxymethoxy)propan-2-one.
What is the SMILES notation for 1-(hydroxymethoxy)propan-2-one?
The canonical SMILES for 1-(hydroxymethoxy)propan-2-one is CC(=O)COCO.
What is the InChIKey of 1-(hydroxymethoxy)propan-2-one?
The InChIKey is KOZNLPPGJPORBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-4(6)2-7-3-5/h5H,2-3H2,1H3.
What are the key properties of 1-(hydroxymethoxy)propan-2-one?
1-(hydroxymethoxy)propan-2-one has a molecular weight of 104.11 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethoxy)propan-2-one is sourced from PubChem (CID 54006120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).